(5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one

C25H18N4O5S — CID 26476277

About (5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one

(5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one (PubChem CID 26476277) has the molecular formula C25H18N4O5S and a molecular weight of 486.51 g/mol. Its IUPAC name is (5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one.

Molecular Properties

• Compound Name: (5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one
• PubChem CID: 26476277
• Molecular Formula: C25H18N4O5S
• Molecular Weight: 486.51 g/mol
• Exact Mass: 486.10
• IUPAC Name: (5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one
• SMILES: COc1ccc(OC)c2sc(N3C(=O)/C(=C\c4ccc([N+](=O)[O-])cc4)N=C3c3ccccc3)nc12
• InChI: InChI=1S/C25H18N4O5S/c1-33-19-12-13-20(34-2)22-21(19)27-25(35-22)28-23(16-6-4-3-5-7-16)26-18(24(28)30)14-15-8-10-17(11-9-15)29(31)32/h3-14H,1-2H3/b18-14+
• InChIKey: OQHDJGDPGXHSPZ-NBVRZTHBSA-N
• XLogP: 5.06
• TPSA: 107.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.51
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one?

The IUPAC name of (5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one (CID 26476277) is (5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one.

What is the SMILES notation for (5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one?

The canonical SMILES for (5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one is COc1ccc(OC)c2sc(N3C(=O)/C(=C\c4ccc([N+](=O)[O-])cc4)N=C3c3ccccc3)nc12.

What is the InChIKey of (5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one?

The InChIKey is OQHDJGDPGXHSPZ-NBVRZTHBSA-N. The full InChI is InChI=1S/C25H18N4O5S/c1-33-19-12-13-20(34-2)22-21(19)27-25(35-22)28-23(16-6-4-3-5-7-16)26-18(24(28)30)14-15-8-10-17(11-9-15)29(31)32/h3-14H,1-2H3/b18-14+.

What are the key properties of (5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one?

(5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one has a molecular weight of 486.51 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one is sourced from PubChem (CID 26476277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).